Chlorine in PDB 7zba: Halotag with Me-Traq-G Ligand

All present enzymatic activity of Halotag with Me-Traq-G Ligand:
3.8.1.5;

The structure of Halotag with Me-Traq-G Ligand, PDB code: 7zba was solved by S.Hubner, P.Rivera-Fuentes, F.Pojer, K.Lau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.56 / 1.23
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.363, 81.499, 159.652, 90, 90, 90
R / Rfree (%)	23.5 / 25.5

The structure of Halotag with Me-Traq-G Ligand also contains other interesting chemical elements:

Silicon

(Si)

2 atoms

The binding sites of Chlorine atom in the Halotag with Me-Traq-G Ligand (pdb code 7zba). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Halotag with Me-Traq-G Ligand, PDB code: 7zba:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Halotag with Me-Traq-G Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Halotag with Me-Traq-G Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:12.0 occ:1.00 H30 A:IL7405 2.3 35.5 1.0 HE1 A:TRP107 2.5 13.0 1.0 HD22 A:ASN41 2.5 13.0 1.0 HB3 A:PHE205 3.0 13.2 1.0 HA A:PRO206 3.1 13.6 1.0 HD11 A:LEU209 3.1 18.8 1.0 HZ A:PHE168 3.2 16.3 1.0 HD3 A:PRO206 3.2 13.3 1.0 NE1 A:TRP107 3.2 10.8 1.0 HB3 A:ASN41 3.2 12.8 1.0 C30 A:IL7405 3.3 29.6 1.0 ND2 A:ASN41 3.3 10.8 1.0 HD1 A:TRP107 3.4 12.8 1.0 HB3 A:PRO206 3.5 15.9 1.0 H31 A:IL7405 3.5 35.5 1.0 N A:PRO206 3.6 11.2 1.0 H33 A:IL7405 3.6 27.5 1.0 HE2 A:PHE149 3.7 16.2 1.0 CA A:PRO206 3.7 11.3 1.0 CD1 A:TRP107 3.7 10.6 1.0 HD21 A:LEU209 3.8 17.8 1.0 HG A:LEU209 3.8 13.5 1.0 CZ A:PHE168 3.8 13.6 1.0 CD A:PRO206 3.8 11.1 1.0 HD21 A:ASN41 3.8 13.0 1.0 C A:PHE205 3.9 13.2 1.0 CD1 A:LEU209 4.0 15.7 1.0 CB A:ASN41 4.0 10.7 1.0 CB A:PRO206 4.0 13.3 1.0 CB A:PHE205 4.0 11.0 1.0 C31 A:IL7405 4.0 22.9 1.0 HB2 A:ASN41 4.1 12.8 1.0 O A:PHE205 4.1 11.4 1.0 CG A:ASN41 4.2 10.9 1.0 CG A:LEU209 4.2 11.3 1.0 H28 A:IL7405 4.2 32.5 1.0 HD12 A:LEU209 4.3 18.8 1.0 HB2 A:PHE205 4.3 13.2 1.0 CD2 A:LEU209 4.3 14.8 1.0 CG A:PRO206 4.4 11.7 1.0 C29 A:IL7405 4.4 27.1 1.0 HE2 A:PHE168 4.4 16.5 1.0 HE1 A:PHE168 4.4 16.4 1.0 HD22 A:LEU209 4.5 17.8 1.0 CE2 A:TRP107 4.5 12.1 1.0 HG3 A:PRO206 4.5 14.0 1.0 CE1 A:PHE168 4.5 13.7 1.0 CE2 A:PHE168 4.5 13.7 1.0 CE2 A:PHE149 4.6 13.5 1.0 CA A:PHE205 4.6 11.3 1.0 HD2 A:PRO206 4.6 13.3 1.0 H32 A:IL7405 4.6 27.5 1.0 OD1 A:ASP106 4.7 10.6 1.0 HD13 A:LEU209 4.7 18.8 1.0 H26 A:IL7405 4.7 29.9 1.0 HZ2 A:TRP107 4.8 13.6 1.0 HB2 A:PRO206 4.9 15.9 1.0 HZ A:PHE149 4.9 17.5 1.0 CG A:PHE205 4.9 10.9 1.0

Chlorine binding site 2 out of 2 in the Halotag with Me-Traq-G Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Halotag with Me-Traq-G Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:13.5 occ:1.00 HE1 B:TRP107 2.5 12.7 1.0 HD22 B:ASN41 2.5 14.8 1.0 HB3 B:PHE205 2.9 13.0 1.0 HD11 B:LEU209 3.0 16.0 1.0 HA B:PRO206 3.1 14.7 1.0 HD3 B:PRO206 3.2 18.1 1.0 NE1 B:TRP107 3.2 10.5 1.0 H33 B:IL7401 3.2 19.4 1.0 HZ B:PHE168 3.2 17.5 1.0 HB3 B:ASN41 3.3 14.4 1.0 ND2 B:ASN41 3.3 12.4 1.0 H31 B:IL7401 3.3 21.5 1.0 H32 B:IL7401 3.4 19.4 1.0 HD1 B:TRP107 3.5 13.3 1.0 HB3 B:PRO206 3.5 18.2 1.0 N B:PRO206 3.5 11.4 1.0 HD21 B:LEU209 3.5 14.4 1.0 CA B:PRO206 3.7 12.3 1.0 HG B:LEU209 3.7 16.4 1.0 C31 B:IL7401 3.7 16.1 1.0 CD1 B:TRP107 3.7 11.1 1.0 C B:PHE205 3.8 11.9 1.0 CD B:PRO206 3.8 15.1 1.0 HD21 B:ASN41 3.8 14.8 1.0 CD1 B:LEU209 3.8 13.3 1.0 CB B:PHE205 3.8 10.8 1.0 HE2 B:PHE149 3.9 20.2 1.0 CZ B:PHE168 3.9 14.6 1.0 H29 B:IL7401 3.9 26.0 1.0 C30 B:IL7401 4.0 17.9 1.0 CB B:PRO206 4.0 15.2 1.0 CB B:ASN41 4.0 12.0 1.0 O B:PHE205 4.0 12.8 1.0 CG B:LEU209 4.1 13.7 1.0 HB2 B:PHE205 4.1 13.0 1.0 HD12 B:LEU209 4.1 16.0 1.0 CG B:ASN41 4.2 11.1 1.0 HB2 B:ASN41 4.2 14.4 1.0 CD2 B:LEU209 4.3 12.0 1.0 CA B:PHE205 4.4 11.0 1.0 CE2 B:TRP107 4.4 12.5 1.0 CG B:PRO206 4.5 13.6 1.0 HD13 B:LEU209 4.5 16.0 1.0 HE1 B:PHE168 4.5 16.1 1.0 C29 B:IL7401 4.5 21.7 1.0 HD2 B:PRO206 4.6 18.1 1.0 CE1 B:PHE168 4.6 13.4 1.0 HE2 B:PHE168 4.6 20.6 1.0 CE2 B:PHE168 4.7 17.1 1.0 HG3 B:PRO206 4.7 16.3 1.0 OD1 B:ASP106 4.8 10.9 1.0 CE2 B:PHE149 4.8 16.9 1.0 HZ2 B:TRP107 4.8 14.5 1.0 CG B:PHE205 4.8 10.8 1.0 HD22 B:LEU209 4.8 14.4 1.0 HB2 B:PRO206 4.9 18.2 1.0 HD23 B:LEU209 4.9 14.4 1.0 H30 B:IL7401 4.9 21.5 1.0 HA B:PHE205 5.0 13.2 1.0 OD2 B:ASP106 5.0 10.8 1.0 H27 B:IL7401 5.0 26.6 1.0

S.Hubner, G.Quargnali, S.Thallmair, P.Rivera-Fuentes. A Locally Activatable Sensor For Robust Quantification of Organellar Glutathione Biorxiv 2022.
ISSN: ISSN 2692-8205
DOI: 10.1101/2022.04.01.486692